HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Pyr-41
Pyr 41 · CS-1129 · PYR41 · PYR-41 · PYR 41, >=98% · PYR-41 ，S7129 · PYR 41 USP/EP/BP · PYR-41, 10 mM in DMSO
Identifikatoren & physikalische Daten
| CAS No. | 418805-02-4 |
|---|---|
| Summenformel | C17H13N3O7 |
| Durchschnittliche Molmasse | 371,3 g/mol |
| Monoisotopische Masse | 371,07534976 g/mol |
| SMILES | CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc([N+](=O)[O-])o3)C2=O)cc1 |
| InChIKey | ARGIPZKQJGFSGQ-LCYFTJDESA-N |
| PubChem CID | 5335621 |
| ChEMBL | CHEMBL2322201 |
| ChEBI | CHEBI:192973 |
| EC No. | 687-173-1 |
| DTXSID | DTXSID30416554 |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 135 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 7 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 27 |
| Formalladung | 0 |
| Komplexität | 664 |
| Schmelzpunkt | 228 - 235°C |
| Dichte | 1.486±0.06 g/cm3(Predicted) |
| Lagerbedingungen | -20°C |
| Löslichkeit | Soluble in DMSO at 5mg/ml with warming |
| Aggregatzustand | powder |
| pKa (Säurekonstante) | 7.43±0.20(Predicted) |
| Farbe | red to brown |
| Stabilität | Stable for 2 years from date of purchase as supplied. Solutions in DMSO may be stored at -20° for up to 1 week. |
| InChI | InChI=1S/C17H13N3O7/c1-2-26-17(23)10-3-5-11(6-4-10)19-16(22)13(15(21)18-19)9-12-7-8-14(27-12)20(24)25/h3-9H,2H2,1H3,(H,18,21) |
| InChIKey | ARGIPZKQJGFSGQ-LCYFTJDESA-N |
| SMILES | C(OCC)(=O)C1=CC=C(N2C(=O)C(=CC3=CC=C([N+]([O-])=O)O3)C(=O)N2)C=C1 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| R-Sätze (R) | 22-43 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 36/37 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralSkin Sens. 1 |
Anwendungen & Verwendung
Verwenden
PYR 41 is an irreversible and cell-permeable UBE1 inhibitor.